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Cs6H5F2

Alexandria ALEX

Alex-ID: agm005649053 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Cs6H5F2
Alex-ID
agm005649053
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
839.01
ų
Cell a
4.5105
Å
Cell b
12.2193
Å
Cell c
15.2229
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6H5F2
Cs
12.00 · 46.2%
H
10.00 · 38.5%
F
4.00 · 15.4%

Energy & Stability

Energy above hull
0.1844
eV/atom
Formation energy
-0.8493
eV/atom
Corrected total energy
-70.4378
eV
Raw total energy
-70.4378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
17.9070
Total magnetisation
2.0334
μB

Additional Information

Prototype ID

A2B5C6_56_spg55

Decomposition

CsH6F CsH CsF

Computed at

2023-06-19 17:33:59.951841

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005649053).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005649053
data_agm005649053
_cell_length_a     4.51050
_cell_length_b     12.21932
_cell_length_c     15.22290
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       839.01478
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.00000 0.17717 0.40399 1.00000
  Cs2 Cs 0.00000 0.82283 0.59601 1.00000
  Cs3 Cs 0.00000 0.67717 0.09601 1.00000
  Cs4 Cs 0.00000 0.32283 0.90399 1.00000
  Cs5 Cs 0.50000 0.34785 0.16849 1.00000
  Cs6 Cs 0.50000 0.65215 0.83151 1.00000
  Cs7 Cs 0.50000 0.84785 0.33151 1.00000
  Cs8 Cs 0.50000 0.15215 0.66849 1.00000
  Cs9 Cs 0.00000 0.54238 0.36806 1.00000
  Cs10 Cs 0.00000 0.45762 0.63194 1.00000
  Cs11 Cs 0.00000 0.04238 0.13194 1.00000
  Cs12 Cs 0.00000 0.95762 0.86806 1.00000
  H1 H 0.50000 0.33416 0.51500 1.00000
  H2 H 0.50000 0.66584 0.48500 1.00000
  H3 H 0.50000 0.83416 0.98500 1.00000
  H4 H 0.50000 0.16584 0.01500 1.00000
  H5 H 0.50000 0.59529 0.23313 1.00000
  H6 H 0.50000 0.40471 0.76687 1.00000
  H7 H 0.50000 0.09529 0.26687 1.00000
  H8 H 0.50000 0.90471 0.73313 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
  H10 H 0.50000 0.00000 0.50000 1.00000
  F1 F 0.00000 0.34351 0.27618 1.00000
  F2 F 0.00000 0.65649 0.72382 1.00000
  F3 F 0.00000 0.84351 0.22382 1.00000
  F4 F 0.00000 0.15649 0.77618 1.00000
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